ACCESSION: MSBNK-NaToxAq-NA003446
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2260

CH$NAME: Diosgenin
CH$NAME: (1S,2S,4S,5`R,6R,7S,8R,9S,12S,13R,16S)-5`,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2`-oxane]-16-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₄₂O₃
CH$EXACT_MASS: 414.3134
CH$SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
CH$IUPAC: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
CH$LINK: CAS 512-04-9
CH$LINK: CHEBI 4629
CH$LINK: KEGG C08898
CH$LINK: LIPIDMAPS LMST01080037
CH$LINK: PUBCHEM CID:99474
CH$LINK: INCHIKEY WQLVFSAGQJTQCK-VKROHFNGSA-N
CH$LINK: CHEMSPIDER 89870
CH$LINK: COMPTOX DTXSID00895074

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.254 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 415.3207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-052f-6900000000-e837a832fa794d47d21a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.92
  69.0699 C5H9+ 1 69.0699 0.54
  79.0544 C6H7+ 1 79.0542 2.07
  91.0542 C7H7+ 1 91.0542 0.13
  93.0698 C7H9+ 1 93.0699 -0.4
  95.0853 C7H11+ 1 95.0855 -2.9
  105.0699 C8H9+ 1 105.0699 0.41
  129.0705 C10H9+ 1 129.0699 4.92
  131.0856 C10H11+ 1 131.0855 0.89
  142.0777 C11H10+ 1 142.0777 -0.28
  143.0855 C11H11+ 1 143.0855 0.14
  155.0861 C12H11+ 1 155.0855 3.57
  157.1012 C12H13+ 1 157.1012 0.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0542 1514.4 331
  69.0699 2123.2 465
  79.0544 1378.5 302
  91.0542 3030 663
  93.0698 3112.2 681
  95.0853 1167.4 255
  105.0699 4559.4 999
  129.0705 1540 337
  131.0856 1862.3 408
  142.0777 2946.7 645
  143.0855 1280.5 280
  155.0861 1342.3 294
  157.1012 2914.8 638
//